MMsINC Database Search


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MMsINC code: MMs02310447

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(C=CC1=O)c(cc(O)c2)C

InChI:

InChI=1/C10H8O3/c1-6-4-7(11)5-9-8(6)2-3-10(12)13-9/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9905 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.88297	SlogP: 1.63282	Reactive groups: 0

Topological Properties
Globularity: 0.0223285	Sterimol/B1: 1.969	Sterimol/B2: 2.15782	Sterimol/B3: 2.50137
Sterimol/B4: 6.85247	Sterimol/L: 10.4717

Surface and Volume Properties
Accessible surface: 351.079	Positive charged surface: 193.576	Negative charged surface: 157.502	Volume: 161.625
Hydrophobic surface: 231.76	Hydrophilic surface: 119.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.